VFe11C4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-995285 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

VFe11C4

MP-ID

mp-995285

Elements

Sites

Density

7.5985

g/cm³

Volume

155.88

Å³

Cell a

4.4695

Cell b

4.7608

Cell c

7.3258

α Angle

89.69

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
30.72	2.9108	4.6	(0,1,2)
30.88	2.8954	5.8	(0,1,-2)
36.81	2.4419	9.9	(0,0,3)
37.79	2.3804	45.0	(0,2,0)
40.36	2.2347	92.1	(2,0,0)
41.47	2.1776	2.6	(0,1,3)
41.66	2.1679	2.1	(0,1,-3)
43.05	2.1010	14.2	(1,2,0)
44.82	2.0222	34.6	(1,2,1)
44.94	2.0170	34.8	(1,2,-1)
46.38	1.9576	100.0	(1,1,3)
46.55	1.9511	1.6	(2,1,1)
46.56	1.9506	95.1	(1,1,-3)
46.61	1.9488	2.5	(2,1,-1)
49.94	1.8263	7.9	(1,2,2)
50.16	1.8187	7.5	(1,2,-2)
51.56	1.7726	5.4	(2,1,2)
51.67	1.7691	6.6	(2,1,-2)
53.51	1.7125	4.7	(0,1,4)
53.62	1.7092	3.1	(0,2,3)
53.72	1.7062	5.6	(0,1,-4)
53.94	1.6999	3.2	(0,2,-3)
55.76	1.6486	10.6	(2,0,3)
56.48	1.6292	35.4	(2,2,0)

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Energy Properties

Formation Energy/atom

0.25260

eV/atom

Energy/atom

-8.44603

eV/atom

Energy above Hull

0.3147

eV/atom

Uncorrected Energy

-8.4460

eV/atom

Volume/atom

9.74

Å³

c/a Ratio

1.6391

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.8040

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.120630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.688

Element Family

3d-TM

Solute Fraction

0.313

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7775

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4638

J/mol·K

Ω Parameter

0.3634

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.898%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3226

smaller = more stable mixing

VEC

6.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.578

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Steel

Matrix Element

Fe · 0.688

Related Tasks

Related computation task IDs (3)

aaacercg aaadaxxi aaadumbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-995285

Reference Citation

The crystal structure and related material properties of VFe11C4 were obtained from the Materials Project database (MP-ID: mp-995285, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_VFe11C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46945800
_cell_length_b   4.76077700
_cell_length_c   7.32581690
_cell_angle_alpha   89.68615424
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFe11C4
_chemical_formula_sum   'V1 Fe11 C4'
_cell_volume   155.87707373
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  V  V0  1  0.50000000  0.43199000  0.82847500  1.0
  Fe  Fe1  1  0.50000000  0.80583100  0.62131700  1.0
  Fe  Fe2  1  0.50000000  0.92480100  0.95261700  1.0
  Fe  Fe3  1  0.00000000  0.44179400  0.29790100  1.0
  Fe  Fe4  1  0.00000000  0.80149600  0.83046800  1.0
  Fe  Fe5  1  0.00000000  0.94318800  0.48500300  1.0
  Fe  Fe6  1  0.00000000  0.92223700  0.16463100  1.0
  Fe  Fe7  1  0.00000000  0.42361800  0.61812600  1.0
  Fe  Fe8  1  0.50000000  0.30460900  0.16550600  1.0
  Fe  Fe9  1  0.50000000  0.28026800  0.48522300  1.0
  Fe  Fe10  1  0.00000000  0.30605200  0.95792500  1.0
  Fe  Fe11  1  0.50000000  0.77963300  0.29684300  1.0
  C  C12  1  0.75881500  0.61611900  0.05919500  1.0
  C  C13  1  0.23621900  0.10163800  0.72430600  1.0
  C  C14  1  0.76378100  0.10163800  0.72430600  1.0
  C  C15  1  0.24118500  0.61611900  0.05919500  1.0

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